2-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol

C22H19N3O2 — CID 1101456

IUPAC2-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol
SMILESCN(C)c1ccc(-c2nc3cc(/N=C/c4ccccc4O)ccc3o2)cc1
InChIInChI=1S/C22H19N3O2/c1-25(2)18-10-7-15(8-11-18)22-24-19-13-17(9-12-21(19)27-22)23-14-16-5-3-4-6-20(16)26/h3-14,26H,1-2H3/b23-14+
InChIKeyRXIPVBBAWWSCJB-OEAKJJBVSA-N
MW357.41 g/mol
LogP5.02
Rot. Bonds4

About 2-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol

2-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol (PubChem CID 1101456) has the molecular formula C22H19N3O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol
PubChem CID1101456
Molecular FormulaC22H19N3O2
Molecular Weight357.41 g/mol
Exact Mass357.15
IUPAC Name2-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol
SMILESCN(C)c1ccc(-c2nc3cc(/N=C/c4ccccc4O)ccc3o2)cc1
InChIInChI=1S/C22H19N3O2/c1-25(2)18-10-7-15(8-11-18)22-24-19-13-17(9-12-21(19)27-22)23-14-16-5-3-4-6-20(16)26/h3-14,26H,1-2H3/b23-14+
InChIKeyRXIPVBBAWWSCJB-OEAKJJBVSA-N
XLogP5.02
TPSA61.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.41
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol?
The IUPAC name of 2-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol (CID 1101456) is 2-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol.
What is the SMILES notation for 2-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol?
The canonical SMILES for 2-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol is CN(C)c1ccc(-c2nc3cc(/N=C/c4ccccc4O)ccc3o2)cc1.
What is the InChIKey of 2-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol?
The InChIKey is RXIPVBBAWWSCJB-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H19N3O2/c1-25(2)18-10-7-15(8-11-18)22-24-19-13-17(9-12-21(19)27-22)23-14-16-5-3-4-6-20(16)26/h3-14,26H,1-2H3/b23-14+.
What are the key properties of 2-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol?
2-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol has a molecular weight of 357.41 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol is sourced from PubChem (CID 1101456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).